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Zizyphine F

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d7ea88b8-3107-484f-a9da-69f02af5672e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1
InChI Key BRUITOXHBSVJME-IIMYRAIISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H47N5O6
Molecular Weight 597.70 g/mol
Exact Mass 597.35263424 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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55839-64-0
(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
C10016
CHEBI:10122
DTXSID40474625
Q27108593

2D Structure

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2D Structure of Zizyphine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9024 90.24%
Caco-2 - 0.7913 79.13%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6639 66.39%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9627 96.27%
P-glycoprotein inhibitior + 0.7797 77.97%
P-glycoprotein substrate + 0.8257 82.57%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7397 73.97%
CYP3A4 inhibition - 0.7710 77.10%
CYP2C9 inhibition - 0.8951 89.51%
CYP2C19 inhibition - 0.8270 82.70%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.8878 88.78%
CYP2C8 inhibition + 0.5202 52.02%
CYP inhibitory promiscuity - 0.9279 92.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5828 58.28%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9499 94.99%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4569 45.69%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7221 72.21%
Acute Oral Toxicity (c) III 0.7039 70.39%
Estrogen receptor binding + 0.7741 77.41%
Androgen receptor binding + 0.6802 68.02%
Thyroid receptor binding + 0.5174 51.74%
Glucocorticoid receptor binding + 0.6836 68.36%
Aromatase binding + 0.5914 59.14%
PPAR gamma + 0.6861 68.61%
Honey bee toxicity - 0.8226 82.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity + 0.7624 76.24%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.62% 98.95%
CHEMBL204 P00734 Thrombin 97.94% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL4208 P20618 Proteasome component C5 92.94% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.68% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.06% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.58% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.17% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 89.88% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.53% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.32% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.72% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 87.03% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.98% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.88% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.66% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 85.63% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.53% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.17% 96.21%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.73% 90.71%
CHEMBL3837 P07711 Cathepsin L 82.70% 96.61%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.46% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.68% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.43% 100.00%
CHEMBL3691 Q13822 Autotaxin 80.00% 96.39%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ziziphus spina-christi

Cross-Links

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PubChem 11953941
LOTUS LTS0003955
wikiData Q27108593